JICS Post Doctorate,
Computational Chemical Sciences Group,
Computer Science and Mathematics Division
Education, Professional Experience, Activities, and Honors: Takeshi Yanai is a postdoctoral research fellow working on Dr. Robert J. Harrison's research project. He has been at ORNL for two years and belongs to the Computational Chemical Sciences Group in the Computer Science and Mathematics Division. He has over 20 publications in peer-reviewed journals in the areas of theoretical and computational chemistry. His undergraduate (1997) and post-graduate (2001) degrees were obtained at University of Tokyo, Japan. Subsequently, he worked as a postdoctoral research fellow at the Environmental Molecular Sciences Laboratory of Pacific Northwest National Laboratory for half a year. His current research project is development of a fast, accurate numerical computation method for quantum chemistry with multiresolution analysis in multiwavelet bases. The implementation is called MADNESS. He is also a main developer of UTChem, a non-relativistic/relativistic quantum chemistry ab initio program package, which is a part of his post-graduate study at Hirao's group, University of Tokyo.
Interests and Expertise: Theoretical and computational chemistry; relativistic chemistry
Selected Relevant Publications:
T. Yanai, T. Taketsugu, and K. Hirao,"Theoretical study of bifurcating reaction path," J. Chem. Phys. 107, 1137-1146 (1997).
T. Yanai, K. Ishida, H. Nakano, and K. Hirao,"New Algorithm for Electron Repulsion Integrals Oriented to the General Contraction Scheme," Int. J. Quantum Chem. 76 (Ruedenberg Special Issue), 396-406 (2000).
H. Sekino, T. Yanai, and K. Hirao,"An Implementation of the Direct Random Phase Approximation Using an Efficient Integral Package," Nonlinear Optics 26, 25-32 (2000).
T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao,"A new computational scheme for the Dirac-Hartree-Fock method employing an efficient integral algorithm," J. Chem. Phys. 114, 6526-6538 (2001).
H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao,"A long-range correction scheme for generalized-gradient-approximation exchange functionals," J. Chem. Phys. 115, 3540-3544 (2001).
K. Sorakubo, T. Yanai, K. Nakayama, M. Kamiya, H. Nakano, and K. Hirao,"A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals," Theor. Chem. Acc. 110, 328 (2003).
T. Yanai, H. Nakano, T. Nakajima, T. Tsuneda, S. Hirata, Y. Kawashima, Y. Nakao, M. Kamiya, H. Sekino, and K. Hirao,"UTChem - A Program for ab initio Quantum Chemistry," Computational Science - ICCS 2003, Lecture Notes in Computer Science (Springer, 2003), pp. 84-95.
S. Hirata, T. Yanai, Wibe A. de Jong, T. Nakajima, and K. Hirao,"Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides," J. Chem. Phys 120, 3297 (2004).
T. Yanai, D. P. Tew, and N. C. Handy,"A new hybrid exchange-correlation functional using the Coulomb-Attenuating Method (CAM-B3LYP)," Chem. Phys. Lett. 393, 51 (2004).
R. J. Harrison, G. I. Fann, T. Yanai, Z. Gan, and G. Beylkin,"Multiresolution quantum chemistry: Basic theory and initial applications," J. Chem. Phys. in press, 2004.
T. Yanai, G. I. Fann, Z. Gan, R. J. Harrison, and G. Beylkin,"Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory," J. Chem. Phys. in press, 2004.
T. Yanai, G. I. Fann, Z. Gan, R. J. Harrison, and G. Beylkin,"Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange," J. Chem. Phys. in press, 2004.
T. Yanai, R. J. Harrison, and N. C. Handy,"Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient potentials," Mol. Phys. (Handy Special Issue), submitted.